{3-[1-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]propyl}dimethylamine

• ChemBase ID: 682398
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1n(c(nc1c1ccccc1)CCCN(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(CCCc1nc(nn1c1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O2/c1-23(2)12-6-9-19-21-20(15-7-4-3-5-8-15)22-24(19)16-10-11-17-18(13-16)26-14-25-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3
• InChIKey: ROLOJHZXAHMOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[1-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]propyl}dimethylamine
• IUPAC Traditional name: {3-[2-(2H-1,3-benzodioxol-5-yl)-5-phenyl-1,2,4-triazol-3-yl]propyl}dimethylamine
• Synonyms: 3-[1-(1,3-benzodioxol-5-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45216548
• LogD (pH = 7.4): 1.8561095
• Log P: 3.930617
• Molar Refractivity: 112.0959 cm^3
• Polarizability: 39.92459 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.53
• LOG S: -3.76
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6